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Computational studies of H5N1 influenza virus resistance to oseltamivir
Article first published online: 10 FEB 2009
DOI: 10.1002/pro.77
Copyright © 2009 The Protein Society
Additional Information
How to Cite
Wang, N. X. and Zheng, J. J. (2009), Computational studies of H5N1 influenza virus resistance to oseltamivir. Protein Science, 18: 707–715. doi: 10.1002/pro.77
Publication History
- Issue published online: 25 MAR 2009
- Article first published online: 10 FEB 2009
- Accepted manuscript online: 10 FEB 2009 12:00AM EST
- Manuscript Accepted: 7 JAN 2009
- Manuscript Revised: 2 JAN 2009
- Manuscript Received: 16 JUN 2008
Funded by
- National Institutes of Health. Grant Numbers: GM069916, GM081492
- ENZO Biochem Inc.
- American Lebanese Syrian Associated Charities (ALSAC)
- National Cancer Institute (Cancer Center Support). Grant Number: CA21765
References
- 1, , , , , , , , ( 1998) Human influenza AH5N1 virus related to a highly pathogenic avian influenza virus. Lancet 351: 472–477.
- 2, ( 2006) H5N1 influenza-continuing evolution and spread. N Engl J Med 355: 2174–2177.
- 3
- 4, , , , , , , ( 2003) Neuraminidase sequence analysis and susceptibilities of influenza virus clinical isolates to zanamivir and oseltamivir. Antimicrob Agents Chemother 47: 2264–2272.
- 5, , , , , , , , ( 2004) Resistant influenza A viruses in children treated with oseltamivir: descriptive study. Lancet 364: 759–765.
- 6, , , , , , , , , , , , ( 2005) Oseltamivir resistance during treatment of influenza A (H5N1) infection. N Engl J Med 353: 2667–2672.
- 7( 2005) Oseltamivir resistance-disabling our influenza defenses. N Engl J Med 353: 2633–2636.
- 8, , , , , , , , , , , , , , , ( 2005) Avian flu: isolation of drug-resistant H5N1 virus. Nature 437: 1108.
- 9Normile, Enserink ( 2007).
- 10, , , , , , , , , , , ( 2007) Detection of oseltamivir resistance mutation N294S in humans with influenza A H5N1. Options for the Control of Influenza VI, Toronto, Canada.
- 11, , , , , ( 2007) Neuraminidase inhibitor-resistant recombinant A/Vietnam/1203/04 (H5N1) influenza viruses retain their replication efficiency and pathogenicity in vitro and in vivo. J Virol 81: 12418–12426.
- 12, , , ( 2001) Biomolecular simulatios: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions. Annu Rev Biophys Biomol Struct 30: 211–243.
- 13, ( 1999). Computational alanine scanning to probe protein-protein interactions: a novel approach to evaluate binding free energies. J Am Chem Soc 121: 8133–8143.
- 14, , , ( 2003) Free energy calculations for theophylline binding to an RNA aptamer: comparison of MM_PBSA and thermodynamics integration methods. Biopolymers 68: 16–34.Direct Link:
- 15, , , , , , ( 2003) Molecular dynamics simulations and thermodynamics analysis of DNA-drug complexes. Minor groove binding between 4′,6-diamidino-2-phenylindole and DNA duplexes in solution. J Am Chem Soc 125: 1759–1769.
- 16, , ( 2008) Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases. J Am Chem Soc 130: 2639– 2648.
- 17, , ( 2003) Investigation of neuraminidase-substrate recognition using molecular dynamics and free energy calculations. J Med Chem 46: 5628–5637.
- 18, ( 2004) Molecular dynamics and free energy analysis of neuraminidase-ligand interactions. Protein Sci 13: 946–957.Direct Link:
- 19, , , , , , , , ( 2005) Incidence of adamantane resistance among influenza A (H3N2) viruses isolated worldwide from 1994 to 2005: a case for concern. Lancet 366: 1175–1181.
- 20, , , , , , , , , ( 2008) Crystal structures of oseltamivir-reisitant influenza virus neuraminidase mutants. Nature 453: 1258–1261.
- 21, , , , , , ( 2006) Structural dynamics of the mitochondrial ADP/ATP carrier revealed by molecular dynamics simulation studies. Proteins 65: 681–691.Direct Link:
- 22, , ( 2007) A fluid salt-bridging cluster and the stabilization of p53. J Mol Biol 373: 1334–1337.
- 23, , , ( 2008) An electrostatic network and long-range regulation of Src kinases. Protein Sci 17: 1871–1880.Direct Link:
- 24, , , , , , , , ( 2006) The structure of H5N1 avian influenza neuraminidase suggestes new opportunities for drug design. Nature 443: 45–49.
- 25, , , , , , , ( 2007) Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design. J Am Chem Soc 129: 7764–7765.
- 26, , ( 2003) Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes. J Mol Biol 330: 891–913.
- 27( 2006) Structural basis of neuraminidase inhibitors with broad spectrum activity against influenza. Trends Bio-Pharm Ind 1: 27–31.
- 28, , , , , , , , , , , ( 1997) Influenza neuraminidase inhibitors possessing a novel hydrophobic interaction in the enzyme active site: design, synthesis, and structural analysis of carbocyclic sialic acid analogues with potent anti-influenza activity. J Am Chem Soc 119: 681–690.
- 29, , ( 2002) Mechanism by which mutations at His274 alter sensitivity of influenza A virus N1 neuraminidase to oseltamivir carboxylate and zanamivir. Antimicrob Agents Chemother 46: 3809–3816.
- 30, , , , , , , , , , , , , , , , , , , , , ( 2004) AMBER8. La Jolla, CA: Scripps Research Institute.
- 31, , , , , , , , , ( 1995) A second generation force field for the simulation of proteins, nucleic acids and organic molecules. J Am Chem Soc 117: 5179–5197.
- 32, , , , ( 2004). Development and testing of a general amber force field. J Comput Chem 25: 1157–1174.Direct Link:
- 33, ( 2004) Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf. J Comput Chem 25: 238–250.Direct Link:

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